[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate

C32H32O14S3 — CID 23538931

IUPAC[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccc(OC(C)=O)cc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C32H32O14S3/c1-20(33)43-24-12-7-21(8-13-24)19-42-27-16-11-23(17-28(27)45-48(5,36)37)30-29(40-2)18-26(31(41-3)32(30)46-49(6,38)39)22-9-14-25(15-10-22)44-47(4,34)35/h7-18H,19H2,1-6H3
InChIKeyDSOCBLKLWWBNEC-UHFFFAOYSA-N
MW736.79 g/mol
LogP4.56
Rot. Bonds14

About [4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate

[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate (PubChem CID 23538931) has the molecular formula C32H32O14S3 and a molecular weight of 736.79 g/mol. Its IUPAC name is [4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
PubChem CID23538931
Molecular FormulaC32H32O14S3
Molecular Weight736.79 g/mol
Exact Mass736.10
IUPAC Name[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccc(OC(C)=O)cc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C32H32O14S3/c1-20(33)43-24-12-7-21(8-13-24)19-42-27-16-11-23(17-28(27)45-48(5,36)37)30-29(40-2)18-26(31(41-3)32(30)46-49(6,38)39)22-9-14-25(15-10-22)44-47(4,34)35/h7-18H,19H2,1-6H3
InChIKeyDSOCBLKLWWBNEC-UHFFFAOYSA-N
XLogP4.56
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.79
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate with MolForge

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Related Compounds

[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 58863952
[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539004
[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
CID 23539359
[4-[4-[4-(2-hydrazinyl-2-oxoethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538494
[4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538334
[5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23538146
[4-[4-[4-[(2Z)-2-amino-2-hydroxyiminoethoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538512
[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538260
[4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538110
[4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538675
[4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 21049236
[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539143

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate?
The IUPAC name of [4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate (CID 23538931) is [4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate?
The canonical SMILES for [4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccc(OC(C)=O)cc2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate?
The InChIKey is DSOCBLKLWWBNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O14S3/c1-20(33)43-24-12-7-21(8-13-24)19-42-27-16-11-23(17-28(27)45-48(5,36)37)30-29(40-2)18-26(31(41-3)32(30)46-49(6,38)39)22-9-14-25(15-10-22)44-47(4,34)35/h7-18H,19H2,1-6H3.
What are the key properties of [4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate?
[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate has a molecular weight of 736.79 g/mol, XLogP of 4.56, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate is sourced from PubChem (CID 23538931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).